3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine

C24H30N2OS — CID 11749766

IUPAC3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine
SMILESCCCCN1c2ccccc2Sc2cc(CO[C@H]3CN4CCC3CC4)ccc21
InChIInChI=1S/C24H30N2OS/c1-2-3-12-26-20-6-4-5-7-23(20)28-24-15-18(8-9-21(24)26)17-27-22-16-25-13-10-19(22)11-14-25/h4-9,15,19,22H,2-3,10-14,16-17H2,1H3/t22-/m0/s1
InChIKeyDGMZDIJKJVRVCG-QFIPXVFZSA-N
MW394.58 g/mol
LogP5.70
Rot. Bonds6

About 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine

3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine (PubChem CID 11749766) has the molecular formula C24H30N2OS and a molecular weight of 394.58 g/mol. Its IUPAC name is 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine.

Molecular Properties

Compound Name3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine
PubChem CID11749766
Molecular FormulaC24H30N2OS
Molecular Weight394.58 g/mol
Exact Mass394.21
IUPAC Name3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine
SMILESCCCCN1c2ccccc2Sc2cc(CO[C@H]3CN4CCC3CC4)ccc21
InChIInChI=1S/C24H30N2OS/c1-2-3-12-26-20-6-4-5-7-23(20)28-24-15-18(8-9-21(24)26)17-27-22-16-25-13-10-19(22)11-14-25/h4-9,15,19,22H,2-3,10-14,16-17H2,1H3/t22-/m0/s1
InChIKeyDGMZDIJKJVRVCG-QFIPXVFZSA-N
XLogP5.70
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine?
The IUPAC name of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine (CID 11749766) is 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine.
What is the SMILES notation for 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine?
The canonical SMILES for 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine is CCCCN1c2ccccc2Sc2cc(CO[C@H]3CN4CCC3CC4)ccc21.
What is the InChIKey of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine?
The InChIKey is DGMZDIJKJVRVCG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N2OS/c1-2-3-12-26-20-6-4-5-7-23(20)28-24-15-18(8-9-21(24)26)17-27-22-16-25-13-10-19(22)11-14-25/h4-9,15,19,22H,2-3,10-14,16-17H2,1H3/t22-/m0/s1.
What are the key properties of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine?
3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine has a molecular weight of 394.58 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-butylphenothiazine is sourced from PubChem (CID 11749766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).